N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

C18H23N3O2S — CID 7629983

IUPACN-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCC3)NCC1CCCCC1
InChIInChI=1S/C18H23N3O2S/c22-15(19-9-12-5-2-1-3-6-12)10-21-11-20-17-16(18(21)23)13-7-4-8-14(13)24-17/h11-12H,1-10H2,(H,19,22)
InChIKeyABUAOCSMKWHHAN-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.64
Rot. Bonds4

About N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide

N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (PubChem CID 7629983) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
PubChem CID7629983
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCC3)NCC1CCCCC1
InChIInChI=1S/C18H23N3O2S/c22-15(19-9-12-5-2-1-3-6-12)10-21-11-20-17-16(18(21)23)13-7-4-8-14(13)24-17/h11-12H,1-10H2,(H,19,22)
InChIKeyABUAOCSMKWHHAN-UHFFFAOYSA-N
XLogP2.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide with MolForge

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Related Compounds

N-(cyclohexylmethyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 40582372
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
N-cycloheptyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 126476873
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-[(1S,2R)-2-methylcyclohexyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886039
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate
CID 7886029
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide (CID 7629983) is N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCC3)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
The InChIKey is ABUAOCSMKWHHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-15(19-9-12-5-2-1-3-6-12)10-21-11-20-17-16(18(21)23)13-7-4-8-14(13)24-17/h11-12H,1-10H2,(H,19,22).
What are the key properties of N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide?
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide is sourced from PubChem (CID 7629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).